Hydrogen Bonding versus Halogen Bonding: Spectroscopic Investigation of Gas-Phase Complexes Involving Bromide and Chloromethanes.

Autor: Robinson HT; School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, 6009., Haakansson CT; School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, 6009., Corkish TR; School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, 6009., Watson PD; School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, 6009.; Department of Chemistry, University of Oxford, South Parks Road, Oxford, United Kingdom, OX1 3QZ., McKinley AJ; School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, 6009., Wild DA; School of Molecular Sciences, The University of Western Australia, Crawley, Western Australia, 6009.; School of Science, Edith Cowan University, Joondalup, Western Australia, 6027.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2023 Apr 03; Vol. 24 (7), pp. e202200733. Date of Electronic Publication: 2023 Jan 03.
DOI: 10.1002/cphc.202200733
Abstrakt: Hydrogen bonding and halogen bonding are important non-covalent interactions that are known to occur in large molecular systems, such as in proteins and crystal structures. Although these interactions are important on a large scale, studying hydrogen and halogen bonding in small, gas-phase chemical species allows for the binding strengths to be determined and compared at a fundamental level. In this study, anion photoelectron spectra are presented for the gas-phase complexes involving bromide and the four chloromethanes, CH 3 Cl, CH 2 Cl 2 , CHCl 3 , and CCl 4 . The stabilisation energy and electron binding energy associated with each complex are determined experimentally, and the spectra are rationalised by high-level CCSD(T) calculations to determine the non-covalent interactions binding the complexes. These calculations involve nucleophilic bromide and electrophilic bromine interactions with chloromethanes, where the binding motifs, dissociation energies and vertical detachment energies are compared in terms of hydrogen bonding and halogen bonding.
(© 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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